[DFTB-Plus-User] Good convergence conditions for molecules.

[siddheshwar chopra]

Dear Bálint,
Thank you for the information. Please pardon me as I am new to this forum,
and also DFTB+ code altogether. I have not used DFTB till now.


Regards,










On Tue, Apr 24, 2018 at 9:20 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Shiddheswar,
>
> > MaxForceComponent [eV/AA]= 1.0e-6. I used MaxSteps=10000. But still the
> > geometry didn't converge. What should I do? Is there any rule of thumb
> > or best settings for convergence? Any tips would be helpful.
>
> That's a very-very tight convergence limit, for normal geometry
> optimisation one usually uses roughly 4 orders of magnitude higher limits.
>
> Please, note that this list is meant for discussions about DFTB+ related
> questions. Most subscribers won't have the capacity to answer general
> questions about how to do reliably atomistic simulations. Before posting
> a topic, please consider whether it fits to the topic list, and whether
> it would be interesting for the broader audience of DFTB+ user.
>
>   Best regards,
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
>
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-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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